PC-Compounds ::= { { id { id cid 70928633 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, element { o, o, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 19, 19, 19, 20, 20, 21, 21, 23, 23, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 31, 33, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39 }, aid2 { 20, 22, 10, 50, 18, 22, 29, 56, 32, 33, 32, 12, 13, 18, 16, 24, 11, 19, 22, 14, 17, 16, 17, 15, 40, 41, 18, 20, 16, 21, 42, 25, 43, 44, 45, 46, 23, 26, 24, 27, 28, 47, 48, 49, 31, 51, 29, 52, 30, 53, 30, 54, 32, 55, 34, 57, 58, 35, 36, 37, 59, 38, 60, 39, 61, 39, 62, 63 }, order { single, single, single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 10, above 2, top 19, bottom 11, below 22, parity counterclockwise, type tetrahedral }, planar { left 26, ltop 21, lbottom 51, right 31, rtop 55, rbottom 32, parity opposite, type planar } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 63404, 10, -4 }, { 66359, 10, -4 }, { 22004, 10, -4 }, { 81273, 10, -4 }, { -27052, 10, -4 }, { -48971, 10, -4 }, { -429, 10, -2 }, { 19922, 10, -4 }, { 16723, 10, -4 }, { 60296, 10, -4 }, { 46184, 10, -4 }, { 25433, 10, -4 }, { 5879, 10, -4 }, { 4103, 10, -3 }, { 3754, 10, -4 }, { 15272, 10, -4 }, { 38049, 10, -4 }, { 26791, 10, -4 }, { 60773, 10, -4 }, { 49137, 10, -4 }, { -7334, 10, -4 }, { 69209, 10, -4 }, { -6413, 10, -4 }, { 5877, 10, -4 }, { 53056, 10, -4 }, { -19439, 10, -4 }, { -17389, 10, -4 }, { 655, 10, -3 }, { -16378, 10, -4 }, { -4409, 10, -4 }, { -29118, 10, -4 }, { -40917, 10, -4 }, { -60993, 10, -4 }, { -6874, 10, -3 }, { -66561, 10, -4 }, { -78122, 10, -4 }, { -73766, 10, -4 }, { -85326, 10, -4 }, { -83148, 10, -4 }, { -496, 10, -4 }, { 4985, 10, -4 }, { 42269, 10, -4 }, { 56872, 10, -4 }, { 71188, 10, -4 }, { 46767, 10, -4 }, { 47001, 10, -4 }, { 42234, 10, -4 }, { 55168, 10, -4 }, { 5595, 10, -3 }, { 74959, 10, -4 }, { -20233, 10, -4 }, { -26857, 10, -4 }, { 158, 10, -2 }, { -3498, 10, -4 }, { -28452, 10, -4 }, { -34511, 10, -4 }, { -58502, 10, -4 }, { -66997, 10, -4 }, { -59264, 10, -4 }, { -79893, 10, -4 }, { -72067, 10, -4 }, { -92628, 10, -4 }, { -88756, 10, -4 } }, y { { -30534, 10, -4 }, { 3377, 10, -4 }, { -30612, 10, -4 }, { -17324, 10, -4 }, { 59062, 10, -4 }, { -7544, 10, -4 }, { -16, 10, -4 }, { -8676, 10, -4 }, { 25316, 10, -4 }, { -937, 10, -3 }, { -9274, 10, -4 }, { 2549, 10, -4 }, { -6255, 10, -4 }, { -20351, 10, -4 }, { 7839, 10, -4 }, { 12971, 10, -4 }, { 2675, 10, -4 }, { -20534, 10, -4 }, { -12506, 10, -4 }, { -3278, 10, -3 }, { 15925, 10, -4 }, { -19217, 10, -4 }, { 28984, 10, -4 }, { 33298, 10, -4 }, { -2222, 10, -4 }, { 10511, 10, -4 }, { 37719, 10, -4 }, { 4627, 10, -3 }, { 50643, 10, -4 }, { 54915, 10, -4 }, { 3822, 10, -4 }, { -1285, 10, -4 }, { -13162, 10, -4 }, { -19662, 10, -4 }, { -33088, 10, -4 }, { -12277, 10, -4 }, { -39129, 10, -4 }, { -18317, 10, -4 }, { -31743, 10, -4 }, { -13415, 10, -4 }, { -7497, 10, -4 }, { 11572, 10, -4 }, { -22542, 10, -4 }, { -12412, 10, -4 }, { -39887, 10, -4 }, { -37653, 10, -4 }, { -3348, 10, -4 }, { -3703, 10, -4 }, { 8058, 10, -4 }, { 3526, 10, -4 }, { 12235, 10, -4 }, { 34636, 10, -4 }, { 49883, 10, -4 }, { 64981, 10, -4 }, { 2023, 10, -4 }, { 54454, 10, -4 }, { -20553, 10, -4 }, { -5268, 10, -4 }, { -3894, 10, -3 }, { -1805, 10, -4 }, { -49581, 10, -4 }, { -12566, 10, -4 }, { -36445, 10, -4 } }, z { { -5441, 10, -4 }, { 4407, 10, -4 }, { -14222, 10, -4 }, { -2255, 10, -4 }, { 1621, 10, -4 }, { -5314, 10, -4 }, { -26295, 10, -4 }, { -7221, 10, -4 }, { 4126, 10, -4 }, { 6668, 10, -4 }, { 1473, 10, -4 }, { -126, 10, -3 }, { -11119, 10, -4 }, { -4158, 10, -4 }, { -6673, 10, -4 }, { -884, 10, -4 }, { 3116, 10, -4 }, { -9074, 10, -4 }, { 21642, 10, -4 }, { -5562, 10, -4 }, { -7478, 10, -4 }, { -81, 10, -3 }, { -2385, 10, -4 }, { 3366, 10, -4 }, { 2966, 10, -3 }, { -1357, 10, -3 }, { -2912, 10, -4 }, { 8339, 10, -4 }, { 2162, 10, -4 }, { 7782, 10, -4 }, { -6974, 10, -4 }, { -14316, 10, -4 }, { -10683, 10, -4 }, { 402, 10, -4 }, { 3497, 10, -4 }, { 7612, 10, -4 }, { 13802, 10, -4 }, { 17916, 10, -4 }, { 21012, 10, -4 }, { -5845, 10, -4 }, { -21953, 10, -4 }, { 7639, 10, -4 }, { 23741, 10, -4 }, { 25117, 10, -4 }, { 2425, 10, -4 }, { -15131, 10, -4 }, { 28585, 10, -4 }, { 40316, 10, -4 }, { 2729, 10, -3 }, { 8947, 10, -4 }, { -24279, 10, -4 }, { -7287, 10, -4 }, { 12799, 10, -4 }, { 11774, 10, -4 }, { 3707, 10, -4 }, { -2589, 10, -4 }, { -184, 10, -2 }, { -15375, 10, -4 }, { -2034, 10, -4 }, { 5309, 10, -4 }, { 16215, 10, -4 }, { 23535, 10, -4 }, { 29036, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043A48F900000001" }, { urn { label "Energy", name "MMFF94 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"2019.06.18" }, value fvec { { 75155, 10, -2 }, { 2296, 10, -2 }, { 707, 10, -2 }, { 176, 10, -2 }, { 2505, 10, -2 }, { 1177, 10, -2 }, { -69, 10, -2 }, { -3719, 10, -2 }, { -1083, 10, -2 }, { 484, 10, -2 }, { -182, 10, -2 }, { 76, 10, -2 }, { -92, 10, -2 }, { 362, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 168678, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3943, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 18, 7, 2, 15, 8, 5, 16, 3, 10, 20, 9, 21, 11, 4, 6, 13, 12, 14, 23, 22, 19, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "49", "1 -0.43", "10 0.48", "11 -0.14", "12 0.08", "13 0.44", "14 -0.12", "15 -0.14", "16 0.34", "17 -0.15", "18 0.62", "2 -0.68", "20 0.42", "21 0.03", "22 0.66", "24 0.31", "26 -0.18", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.57", "30 -0.15", "31 -0.14", "32 0.71", "33 0.42", "34 -0.14", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.57", "42 0.15", "5 -0.53", "50 0.4", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.45", "59 0.15", "6 -0.43", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 -0.57", "8 -0.47", "9 -0.62" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 68, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean 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